PubChemLite - Chembl67036 (C27H29N5O5)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=CC=C1C2=CN=C(O2)NC3=CC(=C(C=C3)C4=CN=CO4)OC)C(=O)CCN5CCOCC5

InChI

InChI=1S/C27H29N5O5/c1-31(26(33)9-10-32-11-13-35-14-12-32)22-6-4-3-5-20(22)25-17-29-27(37-25)30-19-7-8-21(23(15-19)34-2)24-16-28-18-36-24/h3-8,15-18H,9-14H2,1-2H3,(H,29,30)

InChIKey

HTKNYZVIKZSPAT-UHFFFAOYSA-N

Compound name

N-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-N-methyl-3-morpholin-4-ylpropanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	504.22414	218.2
[M+Na]+	526.20608	221.7
[M-H]-	502.20958	233.4
[M+NH4]+	521.25068	218.8
[M+K]+	542.18002	221.4
[M+H-H2O]+	486.21412	206.2
[M+HCOO]-	548.21506	235.9
[M+CH3COO]-	562.23071	225.7
[M+Na-2H]-	524.19153	216.4
[M]+	503.21631	222.6
[M]-	503.21741	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.22414

218.2

[M+Na]+

526.20608

221.7

[M-H]-

502.20958

233.4

[M+NH4]+

521.25068

218.8

[M+K]+

542.18002

221.4

[M+H-H2O]+

486.21412

206.2

[M+HCOO]-

548.21506

235.9

[M+CH3COO]-

562.23071

225.7

[M+Na-2H]-

524.19153

216.4

[M]+

503.21631

222.6

[M]-

503.21741

222.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl67036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe